REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1sdl_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.104 176.094 0.017 0.000 1.182 1 V CA 0.000 62.304 62.300 0.007 0.000 1.235 1 V CB 0.000 31.826 31.823 0.004 0.000 1.184 2 L N 3.350 124.587 121.223 0.025 0.000 2.404 2 L HA 0.337 4.677 4.340 0.000 0.000 0.277 2 L C 0.896 177.779 176.870 0.023 0.000 1.184 2 L CA 0.527 55.390 54.840 0.039 0.000 1.013 2 L CB 0.535 42.633 42.059 0.064 0.000 1.318 2 L HN 1.018 nan 8.230 nan 0.000 0.435 3 S N 4.161 119.871 115.700 0.015 0.000 2.576 3 S HA 0.172 4.642 4.470 0.000 0.000 0.272 3 S C -1.435 173.167 174.600 0.005 0.000 1.352 3 S CA -0.997 57.207 58.200 0.007 0.000 1.021 3 S CB 0.684 63.886 63.200 0.004 0.000 0.887 3 S HN 0.406 nan 8.310 nan 0.000 0.542 4 P HA -0.059 nan 4.420 nan 0.000 0.219 4 P C 1.413 178.710 177.300 -0.005 0.000 1.146 4 P CA 1.707 64.805 63.100 -0.003 0.000 0.808 4 P CB -0.360 31.337 31.700 -0.004 0.000 0.779 5 A N 0.256 123.074 122.820 -0.004 0.000 1.902 5 A HA -0.200 4.120 4.320 0.000 0.000 0.217 5 A C 2.078 179.659 177.584 -0.005 0.000 1.181 5 A CA 1.877 53.911 52.037 -0.005 0.000 0.623 5 A CB -1.268 17.730 19.000 -0.004 0.000 0.818 5 A HN 0.078 nan 8.150 nan 0.000 0.443 6 D N -0.134 120.266 120.400 -0.000 0.000 2.097 6 D HA -0.136 4.504 4.640 0.000 0.000 0.195 6 D C 1.916 178.209 176.300 -0.012 0.000 0.989 6 D CA 1.396 55.399 54.000 0.005 0.000 0.827 6 D CB -0.278 40.536 40.800 0.023 0.000 0.966 6 D HN 0.465 nan 8.370 nan 0.000 0.456 7 K N 0.068 120.458 120.400 -0.016 0.000 2.063 7 K HA -0.097 4.223 4.320 0.000 0.000 0.208 7 K C 2.195 178.765 176.600 -0.051 0.000 1.048 7 K CA 1.288 57.550 56.287 -0.043 0.000 0.928 7 K CB -0.168 32.315 32.500 -0.028 0.000 0.713 7 K HN 0.071 nan 8.250 nan 0.000 0.442 8 T N 0.989 115.526 114.554 -0.028 0.000 2.746 8 T HA -0.119 4.231 4.350 0.000 0.000 0.267 8 T C 1.490 176.180 174.700 -0.017 0.000 1.039 8 T CA 1.533 63.620 62.100 -0.021 0.000 1.142 8 T CB -0.359 68.503 68.868 -0.011 0.000 0.866 8 T HN 0.353 nan 8.240 nan 0.000 0.444 9 N N 0.463 119.154 118.700 -0.014 0.000 2.104 9 N HA -0.097 4.643 4.740 0.000 0.000 0.190 9 N C 1.875 177.384 175.510 -0.002 0.000 1.024 9 N CA 0.984 54.034 53.050 -0.001 0.000 0.853 9 N CB -0.241 38.247 38.487 0.003 0.000 1.008 9 N HN 0.126 nan 8.380 nan 0.000 0.424 10 V N 1.603 121.484 119.914 -0.055 0.000 2.295 10 V HA -0.236 3.884 4.120 0.000 0.000 0.246 10 V C 2.098 178.150 176.094 -0.071 0.000 1.049 10 V CA 1.632 63.851 62.300 -0.135 0.000 1.024 10 V CB -0.408 31.184 31.823 -0.385 0.000 0.648 10 V HN 0.274 nan 8.190 nan 0.000 0.447 11 K N 0.027 120.387 120.400 -0.066 0.000 2.057 11 K HA -0.124 4.196 4.320 0.000 0.000 0.207 11 K C 2.298 178.930 176.600 0.054 0.000 1.049 11 K CA 1.478 57.761 56.287 -0.006 0.000 0.931 11 K CB -0.374 32.109 32.500 -0.028 0.000 0.714 11 K HN 0.487 nan 8.250 nan 0.000 0.440 12 A N 1.324 124.167 122.820 0.038 0.000 1.872 12 A HA -0.058 4.263 4.320 0.000 0.000 0.214 12 A C 2.346 179.975 177.584 0.074 0.000 1.187 12 A CA 1.670 53.735 52.037 0.047 0.000 0.614 12 A CB -0.626 18.393 19.000 0.031 0.000 0.826 12 A HN 0.320 nan 8.150 nan 0.000 0.442 13 A N -1.482 121.399 122.820 0.102 0.000 1.877 13 A HA -0.191 4.129 4.320 0.000 0.000 0.216 13 A C 2.149 179.825 177.584 0.154 0.000 1.186 13 A CA 1.316 53.435 52.037 0.138 0.000 0.620 13 A CB -0.920 18.193 19.000 0.188 0.000 0.822 13 A HN 0.810 nan 8.150 nan 0.000 0.443 14 W N 0.583 121.882 121.300 -0.002 0.000 2.363 14 W HA -0.134 4.526 4.660 0.000 0.000 0.296 14 W C 2.156 178.681 176.519 0.009 0.000 1.212 14 W CA 1.412 58.757 57.345 0.000 0.000 1.260 14 W CB -0.318 29.105 29.460 -0.061 0.000 1.131 14 W HN 0.421 nan 8.180 nan 0.000 0.530 15 G N 0.353 109.206 108.800 0.089 0.000 2.408 15 G HA2 -0.266 3.694 3.960 0.000 0.000 0.217 15 G HA3 -0.266 3.694 3.960 0.000 0.000 0.217 15 G C 1.605 176.477 174.900 -0.046 0.000 1.150 15 G CA 0.683 45.792 45.100 0.015 0.000 0.776 15 G HN -0.017 nan 8.290 nan 0.000 0.542 16 K N 0.497 120.881 120.400 -0.027 0.000 2.148 16 K HA 0.036 4.356 4.320 0.000 0.000 0.204 16 K C 2.606 179.173 176.600 -0.054 0.000 1.050 16 K CA 0.491 56.766 56.287 -0.019 0.000 0.942 16 K CB -0.498 32.013 32.500 0.018 0.000 0.724 16 K HN 0.254 nan 8.250 nan 0.000 0.446 17 V N 0.174 119.985 119.914 -0.172 0.000 2.295 17 V HA -0.186 3.934 4.120 0.000 0.000 0.246 17 V C 1.933 177.855 176.094 -0.285 0.000 1.049 17 V CA 1.675 63.813 62.300 -0.270 0.000 1.024 17 V CB -1.059 30.325 31.823 -0.731 0.000 0.648 17 V HN 0.620 nan 8.190 nan 0.000 0.447 18 G N 0.418 109.024 108.800 -0.324 0.000 2.702 18 G HA2 -0.428 3.532 3.960 0.000 0.000 0.342 18 G HA3 -0.428 3.532 3.960 0.000 0.000 0.342 18 G C 1.238 175.977 174.900 -0.267 0.000 1.258 18 G CA 1.157 46.123 45.100 -0.224 0.000 0.990 18 G HN 1.149 nan 8.290 nan 0.000 0.548 19 A N -1.016 121.638 122.820 -0.276 0.000 2.168 19 A HA 0.172 4.492 4.320 0.000 0.000 0.215 19 A C 1.703 178.947 177.584 -0.568 0.000 1.152 19 A CA 1.759 53.563 52.037 -0.389 0.000 0.716 19 A CB -0.409 18.361 19.000 -0.383 0.000 0.794 19 A HN 0.720 nan 8.150 nan 0.000 0.465 20 H N -0.799 117.984 119.070 -0.479 0.000 2.526 20 H HA 0.297 4.853 4.556 0.000 0.000 0.274 20 H C 2.151 176.926 175.328 -0.923 0.000 0.999 20 H CA 0.516 56.113 56.048 -0.751 0.000 1.157 20 H CB -0.038 29.065 29.762 -1.098 0.000 1.407 20 H HN 0.556 nan 8.280 nan 0.000 0.568 21 A N 1.110 123.612 122.820 -0.529 0.000 1.892 21 A HA -0.180 4.140 4.320 0.000 0.000 0.218 21 A C 2.744 180.221 177.584 -0.179 0.000 1.188 21 A CA 1.831 53.644 52.037 -0.374 0.000 0.631 21 A CB -1.106 17.754 19.000 -0.233 0.000 0.822 21 A HN 0.473 nan 8.150 nan 0.000 0.447 22 G N -0.911 107.800 108.800 -0.148 0.000 2.421 22 G HA2 -0.200 3.760 3.960 0.000 0.000 0.216 22 G HA3 -0.200 3.760 3.960 0.000 0.000 0.216 22 G C 1.427 176.296 174.900 -0.050 0.000 1.171 22 G CA 1.018 46.083 45.100 -0.060 0.000 0.775 22 G HN 0.642 nan 8.290 nan 0.000 0.543 23 E N -0.494 119.633 120.200 -0.122 0.000 2.118 23 E HA -0.151 4.199 4.350 0.000 0.000 0.195 23 E C 2.245 178.894 176.600 0.082 0.000 0.992 23 E CA 1.081 57.453 56.400 -0.046 0.000 0.804 23 E CB -0.166 29.477 29.700 -0.095 0.000 0.741 23 E HN 0.545 nan 8.360 nan 0.000 0.458 24 Y N -0.275 119.964 120.300 -0.102 0.000 2.263 24 Y HA 0.007 4.557 4.550 0.000 0.000 0.292 24 Y C 2.469 178.360 175.900 -0.015 0.000 1.130 24 Y CA 0.914 58.948 58.100 -0.110 0.000 1.179 24 Y CB -1.217 37.149 38.460 -0.157 0.000 0.998 24 Y HN 0.064 nan 8.280 nan 0.000 0.532 25 G N -0.188 108.711 108.800 0.166 0.000 2.418 25 G HA2 -0.196 3.764 3.960 0.000 0.000 0.217 25 G HA3 -0.196 3.764 3.960 0.000 0.000 0.217 25 G C 1.969 176.921 174.900 0.086 0.000 1.158 25 G CA 1.190 46.370 45.100 0.132 0.000 0.771 25 G HN 0.452 nan 8.290 nan 0.000 0.545 26 A N 0.717 123.588 122.820 0.084 0.000 1.902 26 A HA -0.046 4.274 4.320 0.000 0.000 0.217 26 A C 2.163 179.789 177.584 0.069 0.000 1.181 26 A CA 2.043 54.127 52.037 0.078 0.000 0.623 26 A CB -0.479 18.564 19.000 0.073 0.000 0.818 26 A HN 0.491 nan 8.150 nan 0.000 0.443 27 E N -0.146 120.108 120.200 0.090 0.000 2.072 27 E HA -0.104 4.246 4.350 0.000 0.000 0.191 27 E C 2.087 178.706 176.600 0.032 0.000 0.985 27 E CA 0.989 57.442 56.400 0.088 0.000 0.801 27 E CB -0.258 29.520 29.700 0.129 0.000 0.750 27 E HN 0.524 nan 8.360 nan 0.000 0.452 28 A N 0.942 123.774 122.820 0.021 0.000 1.933 28 A HA -0.127 4.193 4.320 0.000 0.000 0.218 28 A C 2.168 179.686 177.584 -0.110 0.000 1.175 28 A CA 0.981 53.003 52.037 -0.025 0.000 0.628 28 A CB -0.529 18.475 19.000 0.007 0.000 0.814 28 A HN 0.309 nan 8.150 nan 0.000 0.444 29 L N -1.000 120.130 121.223 -0.155 0.000 2.056 29 L HA -0.171 4.169 4.340 0.000 0.000 0.207 29 L C 2.655 179.190 176.870 -0.558 0.000 1.078 29 L CA 1.745 56.319 54.840 -0.444 0.000 0.749 29 L CB -0.431 41.426 42.059 -0.337 0.000 0.901 29 L HN 0.586 nan 8.230 nan 0.000 0.433 30 E N 0.384 120.502 120.200 -0.137 0.000 2.110 30 E HA -0.232 4.118 4.350 0.000 0.000 0.193 30 E C 2.334 178.945 176.600 0.019 0.000 0.988 30 E CA 0.987 57.424 56.400 0.061 0.000 0.804 30 E CB 0.132 29.926 29.700 0.157 0.000 0.745 30 E HN 0.346 nan 8.360 nan 0.000 0.458 31 R N -0.001 120.481 120.500 -0.029 0.000 2.081 31 R HA -0.122 4.218 4.340 0.000 0.000 0.235 31 R C 2.540 178.837 176.300 -0.006 0.000 1.131 31 R CA 1.743 57.830 56.100 -0.021 0.000 0.960 31 R CB -0.299 29.981 30.300 -0.033 0.000 0.856 31 R HN 0.336 nan 8.270 nan 0.000 0.436 32 M N -0.051 119.521 119.600 -0.047 0.000 2.132 32 M HA -0.148 4.332 4.480 0.000 0.000 0.263 32 M C 1.308 177.683 176.300 0.125 0.000 1.065 32 M CA 1.730 57.078 55.300 0.081 0.000 1.122 32 M CB -0.004 32.529 32.600 -0.112 0.000 1.365 32 M HN 0.019 nan 8.290 nan 0.000 0.411 33 F N 0.755 120.760 119.950 0.092 0.000 2.171 33 F HA -0.158 4.369 4.527 0.000 0.000 0.300 33 F C 2.113 177.939 175.800 0.043 0.000 1.090 33 F CA 1.188 59.229 58.000 0.067 0.000 1.293 33 F CB -1.062 37.950 39.000 0.020 0.000 1.013 33 F HN 0.159 nan 8.300 nan 0.000 0.486 34 L N -1.474 119.857 121.223 0.179 0.000 2.095 34 L HA -0.128 4.212 4.340 0.000 0.000 0.204 34 L C 2.435 179.269 176.870 -0.060 0.000 1.080 34 L CA 1.060 55.936 54.840 0.060 0.000 0.759 34 L CB -0.768 41.307 42.059 0.027 0.000 0.914 34 L HN 0.008 nan 8.230 nan 0.000 0.439 35 S N -0.513 115.076 115.700 -0.186 0.000 2.383 35 S HA -0.025 4.445 4.470 0.000 0.000 0.227 35 S C 0.374 174.515 174.600 -0.766 0.000 1.026 35 S CA 1.057 58.912 58.200 -0.575 0.000 0.981 35 S CB -0.032 62.601 63.200 -0.944 0.000 0.818 35 S HN 0.199 nan 8.310 nan 0.000 0.472 36 F N 0.790 120.792 119.950 0.087 0.000 2.531 36 F HA 0.390 4.917 4.527 0.000 0.000 0.333 36 F C -2.238 173.638 175.800 0.127 0.000 1.292 36 F CA -2.489 55.566 58.000 0.091 0.000 1.184 36 F CB 1.011 40.060 39.000 0.081 0.000 1.426 36 F HN -0.042 nan 8.300 nan 0.000 0.559 37 P HA -0.157 nan 4.420 nan 0.000 0.220 37 P C 1.864 179.274 177.300 0.184 0.000 1.144 37 P CA 1.326 64.530 63.100 0.173 0.000 0.800 37 P CB 0.192 31.951 31.700 0.097 0.000 0.772 38 T N -0.672 114.000 114.554 0.196 0.000 2.929 38 T HA -0.100 4.250 4.350 0.000 0.000 0.271 38 T C 1.562 176.397 174.700 0.225 0.000 1.085 38 T CA 1.997 64.197 62.100 0.166 0.000 1.125 38 T CB -0.794 68.171 68.868 0.161 0.000 0.874 38 T HN 0.323 nan 8.240 nan 0.000 0.494 39 T N -0.978 113.772 114.554 0.326 0.000 3.085 39 T HA 0.129 4.479 4.350 0.000 0.000 0.263 39 T C 1.777 176.813 174.700 0.560 0.000 1.127 39 T CA 0.528 62.909 62.100 0.469 0.000 1.103 39 T CB -0.148 68.974 68.868 0.423 0.000 0.921 39 T HN 0.339 nan 8.240 nan 0.000 0.510 40 K N 1.240 121.850 120.400 0.349 0.000 2.211 40 K HA -0.061 4.259 4.320 0.000 0.000 0.203 40 K C 2.406 179.066 176.600 0.101 0.000 1.050 40 K CA 1.573 57.937 56.287 0.128 0.000 0.945 40 K CB -0.406 32.082 32.500 -0.020 0.000 0.732 40 K HN 0.577 nan 8.250 nan 0.000 0.451 41 T N -0.583 113.997 114.554 0.044 0.000 2.849 41 T HA -0.181 4.169 4.350 0.000 0.000 0.270 41 T C 1.450 176.008 174.700 -0.237 0.000 1.066 41 T CA 1.127 63.145 62.100 -0.136 0.000 1.130 41 T CB -0.402 68.289 68.868 -0.295 0.000 0.864 41 T HN 0.221 nan 8.240 nan 0.000 0.481 42 Y N 0.297 120.541 120.300 -0.094 0.000 2.561 42 Y HA 0.291 4.841 4.550 0.000 0.000 0.291 42 Y C 0.421 175.858 175.900 -0.772 0.000 1.141 42 Y CA -0.316 57.550 58.100 -0.389 0.000 1.303 42 Y CB -0.180 38.011 38.460 -0.448 0.000 1.015 42 Y HN 0.209 nan 8.280 nan 0.000 0.547 43 F N -0.089 119.733 119.950 -0.213 0.000 2.523 43 F HA 0.349 4.876 4.527 0.000 0.000 0.322 43 F C -1.870 173.770 175.800 -0.266 0.000 1.361 43 F CA -2.639 55.090 58.000 -0.452 0.000 1.151 43 F CB 0.566 39.097 39.000 -0.783 0.000 1.391 43 F HN -0.121 nan 8.300 nan 0.000 0.566 44 P HA -0.149 nan 4.420 nan 0.000 0.215 44 P C 0.637 177.985 177.300 0.080 0.000 1.157 44 P CA 1.725 64.754 63.100 -0.119 0.000 0.863 44 P CB 0.015 31.518 31.700 -0.329 0.000 0.787 45 H N -2.745 116.422 119.070 0.163 0.000 2.567 45 H HA 0.211 4.767 4.556 0.000 0.000 0.294 45 H C -0.097 175.404 175.328 0.288 0.000 1.050 45 H CA -0.743 55.416 56.048 0.184 0.000 1.168 45 H CB -0.485 29.366 29.762 0.148 0.000 1.422 45 H HN 0.068 nan 8.280 nan 0.000 0.562 46 F N 1.128 121.143 119.950 0.108 0.000 2.470 46 F HA 0.151 4.678 4.527 0.000 0.000 0.329 46 F C 0.364 176.169 175.800 0.009 0.000 1.072 46 F CA -1.775 56.262 58.000 0.062 0.000 0.989 46 F CB 1.277 40.302 39.000 0.042 0.000 1.193 46 F HN 0.042 nan 8.300 nan 0.000 0.481 47 D N 2.516 122.988 120.400 0.121 0.000 2.339 47 D HA 0.165 4.805 4.640 0.000 0.000 0.241 47 D C 0.228 176.573 176.300 0.075 0.000 1.183 47 D CA -0.019 54.019 54.000 0.064 0.000 0.859 47 D CB 0.836 41.647 40.800 0.017 0.000 1.067 47 D HN 0.260 nan 8.370 nan 0.000 0.484 48 L N 2.966 124.205 121.223 0.028 0.000 2.607 48 L HA 0.117 4.457 4.340 0.000 0.000 0.228 48 L C 0.930 177.822 176.870 0.036 0.000 1.123 48 L CA 0.183 55.002 54.840 -0.035 0.000 0.890 48 L CB -1.082 40.840 42.059 -0.229 0.000 1.103 48 L HN 0.439 nan 8.230 nan 0.000 0.468 49 S N -1.366 114.363 115.700 0.048 0.000 2.569 49 S HA -0.046 4.424 4.470 0.000 0.000 0.274 49 S C 0.354 175.021 174.600 0.112 0.000 1.353 49 S CA -0.278 57.968 58.200 0.077 0.000 1.023 49 S CB 0.019 63.255 63.200 0.060 0.000 0.876 49 S HN 0.435 nan 8.310 nan 0.000 0.540 50 H N 1.081 120.183 119.070 0.052 0.000 3.070 50 H HA 0.382 4.938 4.556 0.000 0.000 0.313 50 H C 1.593 176.951 175.328 0.051 0.000 0.997 50 H CA 1.412 57.495 56.048 0.058 0.000 1.438 50 H CB -0.269 29.520 29.762 0.045 0.000 1.455 50 H HN 1.235 nan 8.280 nan 0.000 0.575 51 G N 3.179 111.666 108.800 -0.521 0.000 2.179 51 G HA2 -0.335 3.625 3.960 0.000 0.000 0.260 51 G HA3 -0.335 3.625 3.960 0.000 0.000 0.260 51 G C 0.494 175.314 174.900 -0.133 0.000 0.977 51 G CA 0.533 45.405 45.100 -0.381 0.000 0.641 51 G HN 1.124 nan 8.290 nan 0.000 0.533 52 S N 0.240 115.903 115.700 -0.061 0.000 2.573 52 S HA 0.468 4.939 4.470 0.000 0.000 0.297 52 S C 1.863 176.452 174.600 -0.018 0.000 1.280 52 S CA 0.709 58.898 58.200 -0.018 0.000 1.061 52 S CB 1.270 64.483 63.200 0.020 0.000 0.812 52 S HN 1.818 nan 8.310 nan 0.000 0.500 53 A N 3.833 126.635 122.820 -0.029 0.000 2.015 53 A HA -0.080 4.240 4.320 0.000 0.000 0.219 53 A C 2.208 179.771 177.584 -0.035 0.000 1.163 53 A CA 1.551 53.571 52.037 -0.030 0.000 0.646 53 A CB -0.644 18.334 19.000 -0.037 0.000 0.806 53 A HN 0.977 nan 8.150 nan 0.000 0.448 54 Q N -0.570 119.184 119.800 -0.076 0.000 2.083 54 Q HA -0.047 4.293 4.340 0.000 0.000 0.198 54 Q C 1.998 178.011 176.000 0.021 0.000 0.969 54 Q CA 1.403 57.101 55.803 -0.176 0.000 0.838 54 Q CB -0.388 28.041 28.738 -0.515 0.000 0.900 54 Q HN 0.431 nan 8.270 nan 0.000 0.436 55 V N 1.989 121.984 119.914 0.135 0.000 2.343 55 V HA -0.278 3.842 4.120 0.000 0.000 0.247 55 V C 2.094 178.301 176.094 0.189 0.000 1.051 55 V CA 1.875 64.330 62.300 0.260 0.000 1.036 55 V CB -0.567 31.398 31.823 0.238 0.000 0.654 55 V HN 0.343 nan 8.190 nan 0.000 0.451 56 K N 0.548 121.006 120.400 0.098 0.000 2.032 56 K HA -0.157 4.163 4.320 0.000 0.000 0.209 56 K C 2.299 178.949 176.600 0.083 0.000 1.048 56 K CA 1.740 58.067 56.287 0.066 0.000 0.927 56 K CB -0.847 31.666 32.500 0.021 0.000 0.712 56 K HN 0.536 nan 8.250 nan 0.000 0.441 57 G N 0.870 109.720 108.800 0.084 0.000 2.422 57 G HA2 -0.294 3.666 3.960 0.000 0.000 0.218 57 G HA3 -0.294 3.666 3.960 0.000 0.000 0.218 57 G C 1.353 176.355 174.900 0.171 0.000 1.146 57 G CA 1.146 46.302 45.100 0.094 0.000 0.769 57 G HN 0.348 nan 8.290 nan 0.000 0.547 58 H N 0.631 119.802 119.070 0.169 0.000 2.389 58 H HA 0.043 4.599 4.556 0.000 0.000 0.299 58 H C 2.710 178.149 175.328 0.186 0.000 1.081 58 H CA 1.565 57.766 56.048 0.256 0.000 1.345 58 H CB -0.451 29.595 29.762 0.474 0.000 1.393 58 H HN 0.241 nan 8.280 nan 0.000 0.520 59 G N 0.141 109.031 108.800 0.151 0.000 2.442 59 G HA2 -0.338 3.622 3.960 0.000 0.000 0.219 59 G HA3 -0.338 3.622 3.960 0.000 0.000 0.219 59 G C 1.749 176.673 174.900 0.040 0.000 1.141 59 G CA 0.964 46.111 45.100 0.078 0.000 0.763 59 G HN 0.395 nan 8.290 nan 0.000 0.554 60 K N 0.507 120.930 120.400 0.039 0.000 2.057 60 K HA -0.022 4.298 4.320 0.000 0.000 0.207 60 K C 2.508 179.120 176.600 0.020 0.000 1.049 60 K CA 1.211 57.514 56.287 0.027 0.000 0.931 60 K CB -0.097 32.417 32.500 0.022 0.000 0.714 60 K HN 0.191 nan 8.250 nan 0.000 0.440 61 K N 0.050 120.439 120.400 -0.018 0.000 2.057 61 K HA -0.109 4.211 4.320 0.000 0.000 0.207 61 K C 2.032 178.611 176.600 -0.036 0.000 1.049 61 K CA 1.486 57.751 56.287 -0.037 0.000 0.931 61 K CB -0.184 32.253 32.500 -0.105 0.000 0.714 61 K HN 0.002 nan 8.250 nan 0.000 0.440 62 V N 1.764 121.625 119.914 -0.088 0.000 2.255 62 V HA -0.287 3.833 4.120 0.000 0.000 0.247 62 V C 2.502 178.646 176.094 0.084 0.000 1.051 62 V CA 2.095 64.390 62.300 -0.007 0.000 1.018 62 V CB -0.859 30.964 31.823 -0.000 0.000 0.641 62 V HN 0.359 nan 8.190 nan 0.000 0.445 63 A N 0.015 122.913 122.820 0.129 0.000 1.892 63 A HA -0.320 4.000 4.320 0.000 0.000 0.218 63 A C 1.981 179.713 177.584 0.247 0.000 1.188 63 A CA 2.360 54.550 52.037 0.256 0.000 0.631 63 A CB -0.812 18.308 19.000 0.201 0.000 0.822 63 A HN 0.556 nan 8.150 nan 0.000 0.447 64 D N -0.120 120.367 120.400 0.144 0.000 2.104 64 D HA -0.088 4.552 4.640 0.000 0.000 0.194 64 D C 2.235 178.600 176.300 0.107 0.000 0.994 64 D CA 1.715 55.790 54.000 0.125 0.000 0.830 64 D CB -0.491 40.357 40.800 0.080 0.000 0.959 64 D HN 0.443 nan 8.370 nan 0.000 0.452 65 A N 0.324 123.191 122.820 0.078 0.000 1.933 65 A HA -0.110 4.210 4.320 0.000 0.000 0.218 65 A C 2.368 179.967 177.584 0.025 0.000 1.175 65 A CA 0.877 52.945 52.037 0.052 0.000 0.628 65 A CB -0.678 18.347 19.000 0.042 0.000 0.814 65 A HN 0.226 nan 8.150 nan 0.000 0.444 66 L N -1.012 120.216 121.223 0.009 0.000 2.093 66 L HA -0.131 4.209 4.340 0.000 0.000 0.208 66 L C 2.748 179.474 176.870 -0.240 0.000 1.085 66 L CA 1.605 56.367 54.840 -0.130 0.000 0.755 66 L CB -0.854 41.053 42.059 -0.253 0.000 0.904 66 L HN 0.322 nan 8.230 nan 0.000 0.435 67 T N -0.627 113.914 114.554 -0.021 0.000 2.720 67 T HA -0.229 4.121 4.350 0.000 0.000 0.268 67 T C 1.758 176.470 174.700 0.020 0.000 1.037 67 T CA 1.666 63.816 62.100 0.083 0.000 1.144 67 T CB -0.343 68.722 68.868 0.328 0.000 0.864 67 T HN 0.384 nan 8.240 nan 0.000 0.444 68 N N 0.657 119.398 118.700 0.068 0.000 2.188 68 N HA -0.090 4.650 4.740 0.000 0.000 0.184 68 N C 2.099 177.707 175.510 0.164 0.000 1.018 68 N CA 1.145 54.277 53.050 0.136 0.000 0.858 68 N CB -0.118 38.450 38.487 0.135 0.000 0.989 68 N HN 0.386 nan 8.380 nan 0.000 0.426 69 A N 0.705 123.576 122.820 0.085 0.000 1.930 69 A HA -0.037 4.284 4.320 0.000 0.000 0.217 69 A C 2.403 180.064 177.584 0.129 0.000 1.175 69 A CA 0.947 53.062 52.037 0.129 0.000 0.627 69 A CB -0.625 18.441 19.000 0.110 0.000 0.815 69 A HN 0.184 nan 8.150 nan 0.000 0.443 70 V N -0.123 119.764 119.914 -0.045 0.000 2.343 70 V HA -0.239 3.881 4.120 0.000 0.000 0.247 70 V C 3.015 179.020 176.094 -0.148 0.000 1.051 70 V CA 1.878 64.036 62.300 -0.236 0.000 1.036 70 V CB -1.120 30.425 31.823 -0.463 0.000 0.654 70 V HN 0.599 nan 8.190 nan 0.000 0.451 71 A N -0.789 121.948 122.820 -0.139 0.000 2.015 71 A HA -0.175 4.145 4.320 0.000 0.000 0.219 71 A C 1.470 178.762 177.584 -0.485 0.000 1.163 71 A CA 1.510 53.377 52.037 -0.283 0.000 0.646 71 A CB -0.541 18.271 19.000 -0.314 0.000 0.806 71 A HN 0.757 nan 8.150 nan 0.000 0.448 72 H N -1.765 117.304 119.070 -0.001 0.000 2.502 72 H HA 0.368 4.924 4.556 0.000 0.000 0.268 72 H C 1.131 176.469 175.328 0.017 0.000 1.177 72 H CA -0.251 55.800 56.048 0.005 0.000 0.961 72 H CB 0.366 30.130 29.762 0.003 0.000 1.737 72 H HN 0.092 nan 8.280 nan 0.000 0.569 73 V N 0.323 120.275 119.914 0.062 0.000 2.278 73 V HA -0.320 3.800 4.120 0.000 0.000 0.251 73 V C 1.586 177.723 176.094 0.072 0.000 1.062 73 V CA 2.234 64.581 62.300 0.078 0.000 1.038 73 V CB -0.035 31.798 31.823 0.017 0.000 0.646 73 V HN 0.653 nan 8.190 nan 0.000 0.447 74 D N -1.016 119.415 120.400 0.052 0.000 2.347 74 D HA -0.033 4.607 4.640 0.000 0.000 0.213 74 D C 0.939 177.266 176.300 0.044 0.000 0.985 74 D CA 0.950 54.974 54.000 0.041 0.000 0.879 74 D CB 0.097 40.913 40.800 0.026 0.000 0.919 74 D HN 0.558 nan 8.370 nan 0.000 0.526 75 D N -0.427 120.014 120.400 0.069 0.000 2.895 75 D HA 0.152 4.793 4.640 0.000 0.000 0.350 75 D C 1.367 177.691 176.300 0.040 0.000 1.389 75 D CA -0.103 53.927 54.000 0.051 0.000 0.812 75 D CB 0.037 40.877 40.800 0.066 0.000 1.164 75 D HN -0.179 nan 8.370 nan 0.000 0.455 76 M N 0.156 119.776 119.600 0.033 0.000 2.117 76 M HA -0.000 4.480 4.480 0.000 0.000 0.262 76 M C -0.828 175.448 176.300 -0.040 0.000 1.065 76 M CA 1.458 56.761 55.300 0.006 0.000 1.114 76 M CB -0.809 31.784 32.600 -0.012 0.000 1.361 76 M HN 0.116 nan 8.290 nan 0.000 0.408 77 P HA -0.125 nan 4.420 nan 0.000 0.219 77 P C 0.627 177.891 177.300 -0.059 0.000 1.146 77 P CA 1.358 64.421 63.100 -0.062 0.000 0.808 77 P CB -0.202 31.465 31.700 -0.055 0.000 0.779 78 N N -0.293 118.376 118.700 -0.052 0.000 2.278 78 N HA -0.017 4.723 4.740 0.000 0.000 0.181 78 N C 1.660 177.116 175.510 -0.090 0.000 1.023 78 N CA 1.020 54.033 53.050 -0.062 0.000 0.862 78 N CB -0.798 37.656 38.487 -0.055 0.000 1.003 78 N HN -0.133 nan 8.380 nan 0.000 0.431 79 A N 0.042 122.792 122.820 -0.116 0.000 2.125 79 A HA 0.033 4.353 4.320 0.000 0.000 0.219 79 A C 1.517 179.044 177.584 -0.094 0.000 1.156 79 A CA 0.879 52.815 52.037 -0.169 0.000 0.671 79 A CB -0.412 18.463 19.000 -0.208 0.000 0.794 79 A HN 0.413 nan 8.150 nan 0.000 0.459 80 L N -0.370 120.810 121.223 -0.071 0.000 2.906 80 L HA 0.040 4.380 4.340 0.000 0.000 0.255 80 L C 2.117 178.953 176.870 -0.058 0.000 1.166 80 L CA 0.721 55.525 54.840 -0.060 0.000 0.977 80 L CB -0.012 41.998 42.059 -0.083 0.000 1.313 80 L HN 0.474 nan 8.230 nan 0.000 0.549 81 S N 1.121 116.787 115.700 -0.058 0.000 2.365 81 S HA -0.275 4.195 4.470 0.000 0.000 0.225 81 S C 2.172 176.753 174.600 -0.030 0.000 1.039 81 S CA 1.314 59.483 58.200 -0.051 0.000 1.033 81 S CB -0.381 62.793 63.200 -0.043 0.000 0.887 81 S HN 0.401 nan 8.310 nan 0.000 0.447 82 A N 1.554 124.366 122.820 -0.013 0.000 1.940 82 A HA 0.052 4.372 4.320 0.000 0.000 0.219 82 A C 2.208 179.810 177.584 0.030 0.000 1.176 82 A CA 1.449 53.492 52.037 0.009 0.000 0.631 82 A CB -0.763 18.246 19.000 0.014 0.000 0.814 82 A HN 0.430 nan 8.150 nan 0.000 0.446 83 L N 0.149 121.397 121.223 0.041 0.000 2.093 83 L HA -0.080 4.261 4.340 0.000 0.000 0.208 83 L C 2.685 179.644 176.870 0.148 0.000 1.085 83 L CA 2.156 57.073 54.840 0.129 0.000 0.755 83 L CB -0.917 41.202 42.059 0.099 0.000 0.904 83 L HN 0.372 nan 8.230 nan 0.000 0.435 84 S N -0.915 114.775 115.700 -0.017 0.000 2.383 84 S HA -0.185 4.285 4.470 0.000 0.000 0.227 84 S C 1.636 176.141 174.600 -0.159 0.000 1.026 84 S CA 1.223 59.347 58.200 -0.128 0.000 0.981 84 S CB -0.299 62.782 63.200 -0.199 0.000 0.818 84 S HN 0.444 nan 8.310 nan 0.000 0.472 85 D N 1.169 121.515 120.400 -0.089 0.000 2.097 85 D HA -0.080 4.560 4.640 0.000 0.000 0.195 85 D C 1.895 178.185 176.300 -0.017 0.000 0.989 85 D CA 0.684 54.652 54.000 -0.054 0.000 0.827 85 D CB -0.253 40.581 40.800 0.057 0.000 0.966 85 D HN 0.197 nan 8.370 nan 0.000 0.456 86 L N -0.122 121.109 121.223 0.013 0.000 2.012 86 L HA -0.185 4.155 4.340 0.000 0.000 0.210 86 L C 1.823 178.654 176.870 -0.065 0.000 1.073 86 L CA 2.020 56.843 54.840 -0.028 0.000 0.748 86 L CB -0.718 41.299 42.059 -0.070 0.000 0.891 86 L HN 0.159 nan 8.230 nan 0.000 0.431 87 H N -0.780 118.285 119.070 -0.009 0.000 2.363 87 H HA 0.140 4.696 4.556 0.000 0.000 0.301 87 H C 2.072 177.404 175.328 0.007 0.000 1.074 87 H CA 1.462 57.534 56.048 0.041 0.000 1.354 87 H CB -0.328 29.542 29.762 0.179 0.000 1.397 87 H HN 0.506 nan 8.280 nan 0.000 0.516 88 A N -0.195 122.573 122.820 -0.086 0.000 1.911 88 A HA -0.045 4.275 4.320 0.000 0.000 0.212 88 A C 1.654 179.166 177.584 -0.120 0.000 1.189 88 A CA 1.063 52.882 52.037 -0.364 0.000 0.639 88 A CB -0.392 18.044 19.000 -0.941 0.000 0.839 88 A HN 0.478 nan 8.150 nan 0.000 0.449 89 H N -1.341 117.713 119.070 -0.028 0.000 2.344 89 H HA 0.077 4.633 4.556 0.000 0.000 0.307 89 H C 2.134 177.488 175.328 0.043 0.000 1.057 89 H CA 0.996 57.054 56.048 0.018 0.000 1.373 89 H CB 0.224 29.982 29.762 -0.006 0.000 1.421 89 H HN 0.170 nan 8.280 nan 0.000 0.532 90 K N 1.187 121.677 120.400 0.149 0.000 1.991 90 K HA -0.038 4.282 4.320 0.000 0.000 0.207 90 K C 2.011 178.653 176.600 0.070 0.000 1.045 90 K CA 1.035 57.373 56.287 0.084 0.000 0.937 90 K CB -0.197 32.327 32.500 0.039 0.000 0.720 90 K HN 0.231 nan 8.250 nan 0.000 0.438 91 L N -0.214 121.042 121.223 0.055 0.000 2.270 91 L HA 0.082 4.422 4.340 0.000 0.000 0.210 91 L C 0.604 177.584 176.870 0.183 0.000 1.104 91 L CA 0.151 55.035 54.840 0.073 0.000 0.804 91 L CB -0.083 41.974 42.059 -0.004 0.000 0.937 91 L HN 0.190 nan 8.230 nan 0.000 0.450 92 R N -0.191 120.447 120.500 0.230 0.000 3.336 92 R HA -0.128 4.212 4.340 0.000 0.000 0.260 92 R C -0.644 175.887 176.300 0.384 0.000 1.032 92 R CA 0.050 56.350 56.100 0.333 0.000 0.693 92 R CB -2.018 28.420 30.300 0.230 0.000 1.134 92 R HN 0.030 nan 8.270 nan 0.000 0.433 93 V N 1.211 121.340 119.914 0.359 0.000 2.529 93 V HA -0.025 4.095 4.120 0.000 0.000 0.292 93 V C 1.082 177.347 176.094 0.285 0.000 1.028 93 V CA 0.103 62.506 62.300 0.171 0.000 1.074 93 V CB 0.925 32.687 31.823 -0.101 0.000 0.958 93 V HN 0.242 nan 8.190 nan 0.000 0.481 94 D N 8.162 128.682 120.400 0.200 0.000 2.487 94 D HA 0.038 4.678 4.640 0.000 0.000 0.243 94 D C -1.164 175.238 176.300 0.171 0.000 1.154 94 D CA -1.578 52.501 54.000 0.131 0.000 0.876 94 D CB 1.723 42.599 40.800 0.127 0.000 1.161 94 D HN 0.269 nan 8.370 nan 0.000 0.478 95 P HA -0.176 nan 4.420 nan 0.000 0.218 95 P C 1.589 179.033 177.300 0.240 0.000 1.146 95 P CA 0.395 63.702 63.100 0.345 0.000 0.813 95 P CB 0.221 32.041 31.700 0.199 0.000 0.778 96 V N 0.274 120.242 119.914 0.091 0.000 2.594 96 V HA -0.238 3.882 4.120 0.000 0.000 0.253 96 V C 1.798 177.864 176.094 -0.046 0.000 1.069 96 V CA 2.057 64.368 62.300 0.019 0.000 1.082 96 V CB -1.474 30.341 31.823 -0.013 0.000 0.680 96 V HN 0.097 nan 8.190 nan 0.000 0.469 97 N N -0.618 118.025 118.700 -0.094 0.000 2.309 97 N HA -0.093 4.647 4.740 0.000 0.000 0.182 97 N C 1.515 176.828 175.510 -0.328 0.000 1.018 97 N CA 1.364 54.261 53.050 -0.256 0.000 0.876 97 N CB -0.231 38.042 38.487 -0.358 0.000 0.972 97 N HN 0.537 nan 8.380 nan 0.000 0.434 98 F N 1.424 121.316 119.950 -0.097 0.000 2.234 98 F HA -0.009 4.518 4.527 -0.000 0.000 0.299 98 F C 2.083 177.826 175.800 -0.094 0.000 1.087 98 F CA 0.856 58.794 58.000 -0.102 0.000 1.340 98 F CB -0.039 38.897 39.000 -0.107 0.000 1.031 98 F HN -0.063 nan 8.300 nan 0.000 0.500 99 K N 0.322 120.756 120.400 0.057 0.000 2.057 99 K HA -0.096 4.224 4.320 0.000 0.000 0.206 99 K C 2.018 178.581 176.600 -0.061 0.000 1.050 99 K CA 1.194 57.481 56.287 0.001 0.000 0.935 99 K CB -0.445 32.036 32.500 -0.031 0.000 0.715 99 K HN 0.292 nan 8.250 nan 0.000 0.439 100 L N 0.701 121.804 121.223 -0.199 0.000 2.012 100 L HA -0.207 4.133 4.340 0.000 0.000 0.210 100 L C 2.493 179.292 176.870 -0.118 0.000 1.073 100 L CA 0.739 55.360 54.840 -0.364 0.000 0.748 100 L CB -0.577 41.028 42.059 -0.757 0.000 0.891 100 L HN 0.144 nan 8.230 nan 0.000 0.431 101 L N -0.456 120.705 121.223 -0.104 0.000 2.093 101 L HA -0.137 4.203 4.340 0.000 0.000 0.208 101 L C 2.603 179.481 176.870 0.014 0.000 1.085 101 L CA 1.640 56.449 54.840 -0.052 0.000 0.755 101 L CB -0.486 41.514 42.059 -0.098 0.000 0.904 101 L HN 0.090 nan 8.230 nan 0.000 0.435 102 S N -1.279 114.445 115.700 0.040 0.000 2.359 102 S HA -0.266 4.204 4.470 0.000 0.000 0.224 102 S C 1.944 176.613 174.600 0.115 0.000 1.035 102 S CA 1.359 59.604 58.200 0.075 0.000 1.018 102 S CB -0.698 62.546 63.200 0.074 0.000 0.876 102 S HN 0.688 nan 8.310 nan 0.000 0.448 103 H N 0.356 119.447 119.070 0.034 0.000 2.290 103 H HA -0.154 4.403 4.556 0.000 0.000 0.298 103 H C 2.139 177.508 175.328 0.068 0.000 1.087 103 H CA 1.934 58.022 56.048 0.066 0.000 1.291 103 H CB -0.397 29.407 29.762 0.069 0.000 1.369 103 H HN 0.402 nan 8.280 nan 0.000 0.492 104 C N 0.794 120.058 119.300 -0.060 0.000 2.413 104 C HA -0.135 4.325 4.460 0.000 0.000 0.277 104 C C 2.944 177.874 174.990 -0.100 0.000 1.265 104 C CA 0.365 59.316 59.018 -0.112 0.000 1.752 104 C CB -1.129 26.617 27.740 0.010 0.000 1.998 104 C HN 0.513 nan 8.230 nan 0.000 0.489 105 L N 0.363 121.571 121.223 -0.025 0.000 2.056 105 L HA -0.040 4.301 4.340 0.000 0.000 0.207 105 L C 2.346 179.206 176.870 -0.017 0.000 1.078 105 L CA 1.628 56.484 54.840 0.027 0.000 0.749 105 L CB -1.194 40.929 42.059 0.106 0.000 0.901 105 L HN 0.339 nan 8.230 nan 0.000 0.433 106 L N -1.936 119.271 121.223 -0.026 0.000 2.046 106 L HA -0.217 4.123 4.340 0.000 0.000 0.208 106 L C 2.448 179.121 176.870 -0.327 0.000 1.077 106 L CA 0.734 55.531 54.840 -0.073 0.000 0.747 106 L CB -0.607 41.483 42.059 0.051 0.000 0.896 106 L HN 0.052 nan 8.230 nan 0.000 0.432 107 V N -0.524 119.196 119.914 -0.323 0.000 2.343 107 V HA -0.282 3.838 4.120 0.000 0.000 0.247 107 V C 2.549 178.440 176.094 -0.338 0.000 1.051 107 V CA 2.329 64.413 62.300 -0.360 0.000 1.036 107 V CB -0.684 30.931 31.823 -0.347 0.000 0.654 107 V HN 0.493 nan 8.190 nan 0.000 0.451 108 T N 0.302 114.710 114.554 -0.244 0.000 2.708 108 T HA -0.136 4.214 4.350 0.000 0.000 0.266 108 T C 1.875 176.405 174.700 -0.283 0.000 1.037 108 T CA 1.290 63.274 62.100 -0.192 0.000 1.146 108 T CB -0.304 68.505 68.868 -0.098 0.000 0.865 108 T HN 0.147 nan 8.240 nan 0.000 0.435 109 L N 1.282 122.318 121.223 -0.312 0.000 2.046 109 L HA 0.044 4.384 4.340 0.000 0.000 0.208 109 L C 2.806 179.353 176.870 -0.539 0.000 1.077 109 L CA 1.495 56.134 54.840 -0.335 0.000 0.747 109 L CB -1.491 40.492 42.059 -0.127 0.000 0.896 109 L HN 0.256 nan 8.230 nan 0.000 0.432 110 A N -0.883 121.381 122.820 -0.927 0.000 1.933 110 A HA -0.103 4.217 4.320 0.000 0.000 0.218 110 A C 2.443 179.728 177.584 -0.498 0.000 1.175 110 A CA 1.641 53.054 52.037 -1.039 0.000 0.628 110 A CB -0.715 17.537 19.000 -1.245 0.000 0.814 110 A HN 0.384 nan 8.150 nan 0.000 0.444 111 A N -1.789 120.758 122.820 -0.455 0.000 2.014 111 A HA -0.090 4.230 4.320 0.000 0.000 0.218 111 A C 1.962 179.225 177.584 -0.535 0.000 1.163 111 A CA 1.353 53.122 52.037 -0.446 0.000 0.652 111 A CB -0.603 18.110 19.000 -0.479 0.000 0.808 111 A HN 0.670 nan 8.150 nan 0.000 0.449 112 H N -1.593 117.254 119.070 -0.371 0.000 2.639 112 H HA 0.319 4.875 4.556 0.000 0.000 0.267 112 H C -0.050 175.141 175.328 -0.228 0.000 0.958 112 H CA 0.443 56.279 56.048 -0.353 0.000 1.221 112 H CB 0.434 29.782 29.762 -0.691 0.000 1.446 112 H HN 0.267 nan 8.280 nan 0.000 0.512 113 L N 2.631 123.790 121.223 -0.106 0.000 2.637 113 L HA 0.198 4.538 4.340 0.000 0.000 0.241 113 L C -1.852 175.024 176.870 0.010 0.000 1.398 113 L CA -1.341 53.485 54.840 -0.022 0.000 0.895 113 L CB 1.567 43.640 42.059 0.024 0.000 1.183 113 L HN -0.050 nan 8.230 nan 0.000 0.497 114 P HA -0.166 nan 4.420 nan 0.000 0.216 114 P C 1.540 178.884 177.300 0.074 0.000 1.153 114 P CA 1.312 64.428 63.100 0.026 0.000 0.848 114 P CB 0.450 32.142 31.700 -0.013 0.000 0.787 115 A N -0.182 122.668 122.820 0.051 0.000 1.972 115 A HA -0.182 4.138 4.320 0.000 0.000 0.219 115 A C 2.043 179.669 177.584 0.071 0.000 1.169 115 A CA 1.704 53.772 52.037 0.052 0.000 0.635 115 A CB -1.094 17.926 19.000 0.034 0.000 0.810 115 A HN 0.135 nan 8.150 nan 0.000 0.446 116 E N -1.544 118.711 120.200 0.092 0.000 2.250 116 E HA 0.101 4.451 4.350 0.000 0.000 0.192 116 E C 0.282 176.975 176.600 0.155 0.000 0.986 116 E CA 0.021 56.484 56.400 0.105 0.000 0.849 116 E CB -0.105 29.658 29.700 0.105 0.000 0.797 116 E HN 0.521 nan 8.360 nan 0.000 0.482 117 F N 2.752 122.710 119.950 0.014 0.000 2.662 117 F HA 0.080 4.607 4.527 0.000 0.000 0.365 117 F C 0.447 176.275 175.800 0.048 0.000 1.222 117 F CA -0.374 57.639 58.000 0.022 0.000 1.315 117 F CB -0.712 38.276 39.000 -0.020 0.000 1.711 117 F HN -0.185 nan 8.300 nan 0.000 0.651 118 T N 0.788 115.305 114.554 -0.062 0.000 2.788 118 T HA 0.248 4.598 4.350 0.000 0.000 0.287 118 T C -1.539 173.059 174.700 -0.169 0.000 1.007 118 T CA -1.539 60.519 62.100 -0.071 0.000 1.005 118 T CB 1.166 70.014 68.868 -0.032 0.000 1.012 118 T HN 0.085 nan 8.240 nan 0.000 0.530 119 P HA -0.047 nan 4.420 nan 0.000 0.215 119 P C 1.661 178.882 177.300 -0.133 0.000 1.153 119 P CA 1.682 64.712 63.100 -0.116 0.000 0.853 119 P CB -0.401 31.255 31.700 -0.075 0.000 0.788 120 A N -0.762 122.003 122.820 -0.090 0.000 1.898 120 A HA -0.124 4.196 4.320 0.000 0.000 0.216 120 A C 2.371 179.916 177.584 -0.065 0.000 1.181 120 A CA 1.615 53.611 52.037 -0.068 0.000 0.620 120 A CB -1.613 17.362 19.000 -0.042 0.000 0.819 120 A HN 0.033 nan 8.150 nan 0.000 0.442 121 V N -0.427 119.439 119.914 -0.080 0.000 2.358 121 V HA -0.289 3.831 4.120 0.000 0.000 0.246 121 V C 2.403 178.445 176.094 -0.087 0.000 1.047 121 V CA 2.251 64.514 62.300 -0.060 0.000 1.035 121 V CB -1.014 30.789 31.823 -0.034 0.000 0.658 121 V HN 0.860 nan 8.190 nan 0.000 0.452 122 H N 0.214 119.018 119.070 -0.442 0.000 2.319 122 H HA -0.204 4.352 4.556 0.000 0.000 0.299 122 H C 2.255 177.488 175.328 -0.157 0.000 1.092 122 H CA 1.484 57.216 56.048 -0.527 0.000 1.302 122 H CB 0.082 29.356 29.762 -0.813 0.000 1.373 122 H HN 0.421 nan 8.280 nan 0.000 0.497 123 A N 0.096 122.886 122.820 -0.050 0.000 1.902 123 A HA -0.176 4.144 4.320 0.000 0.000 0.217 123 A C 2.593 180.199 177.584 0.037 0.000 1.181 123 A CA 1.809 53.818 52.037 -0.046 0.000 0.623 123 A CB -0.754 18.198 19.000 -0.082 0.000 0.818 123 A HN 0.499 nan 8.150 nan 0.000 0.443 124 S N -0.197 115.528 115.700 0.041 0.000 2.355 124 S HA -0.070 4.400 4.470 0.000 0.000 0.222 124 S C 1.839 176.525 174.600 0.143 0.000 1.031 124 S CA 1.394 59.635 58.200 0.069 0.000 0.993 124 S CB -0.448 62.775 63.200 0.038 0.000 0.859 124 S HN 0.508 nan 8.310 nan 0.000 0.453 125 L N 1.134 122.460 121.223 0.173 0.000 2.046 125 L HA -0.178 4.162 4.340 0.000 0.000 0.208 125 L C 2.385 179.426 176.870 0.283 0.000 1.077 125 L CA 1.595 56.599 54.840 0.274 0.000 0.747 125 L CB -0.611 41.633 42.059 0.307 0.000 0.896 125 L HN 0.310 nan 8.230 nan 0.000 0.432 126 D N 0.074 120.619 120.400 0.242 0.000 2.117 126 D HA -0.204 4.436 4.640 0.000 0.000 0.197 126 D C 2.174 178.549 176.300 0.124 0.000 0.987 126 D CA 1.363 55.480 54.000 0.195 0.000 0.829 126 D CB 0.177 41.088 40.800 0.186 0.000 0.961 126 D HN 0.121 nan 8.370 nan 0.000 0.460 127 K N -0.819 119.652 120.400 0.118 0.000 2.057 127 K HA -0.114 4.207 4.320 0.000 0.000 0.206 127 K C 2.038 178.692 176.600 0.090 0.000 1.050 127 K CA 0.873 57.210 56.287 0.082 0.000 0.935 127 K CB -0.348 32.196 32.500 0.073 0.000 0.715 127 K HN 0.208 nan 8.250 nan 0.000 0.439 128 F N 2.203 122.157 119.950 0.006 0.000 2.069 128 F HA -0.192 4.336 4.527 0.000 0.000 0.298 128 F C 1.763 177.547 175.800 -0.028 0.000 1.113 128 F CA 1.444 59.433 58.000 -0.019 0.000 1.214 128 F CB -0.443 38.544 39.000 -0.021 0.000 0.978 128 F HN -0.125 nan 8.300 nan 0.000 0.474 129 L N 0.062 121.143 121.223 -0.236 0.000 2.131 129 L HA -0.181 4.160 4.340 0.000 0.000 0.210 129 L C 2.774 179.514 176.870 -0.216 0.000 1.092 129 L CA 1.088 55.750 54.840 -0.297 0.000 0.759 129 L CB -1.300 40.728 42.059 -0.051 0.000 0.903 129 L HN 0.295 nan 8.230 nan 0.000 0.435 130 A N -0.472 122.278 122.820 -0.117 0.000 1.930 130 A HA -0.160 4.160 4.320 0.000 0.000 0.217 130 A C 2.520 180.015 177.584 -0.149 0.000 1.175 130 A CA 1.938 53.920 52.037 -0.093 0.000 0.627 130 A CB -0.479 18.498 19.000 -0.038 0.000 0.815 130 A HN 0.380 nan 8.150 nan 0.000 0.443 131 S N -0.289 115.305 115.700 -0.177 0.000 2.355 131 S HA -0.125 4.345 4.470 0.000 0.000 0.222 131 S C 1.894 176.336 174.600 -0.263 0.000 1.031 131 S CA 1.365 59.456 58.200 -0.183 0.000 0.993 131 S CB -0.592 62.529 63.200 -0.132 0.000 0.859 131 S HN 0.322 nan 8.310 nan 0.000 0.453 132 V N 2.025 121.697 119.914 -0.403 0.000 2.332 132 V HA -0.203 3.917 4.120 0.000 0.000 0.248 132 V C 2.486 178.367 176.094 -0.354 0.000 1.055 132 V CA 2.019 64.078 62.300 -0.403 0.000 1.038 132 V CB -0.966 30.539 31.823 -0.530 0.000 0.651 132 V HN 0.438 nan 8.190 nan 0.000 0.450 133 S N -0.384 115.121 115.700 -0.324 0.000 2.368 133 S HA -0.210 4.260 4.470 0.000 0.000 0.225 133 S C 2.056 176.392 174.600 -0.440 0.000 1.030 133 S CA 1.951 59.910 58.200 -0.402 0.000 0.999 133 S CB -0.453 62.636 63.200 -0.184 0.000 0.844 133 S HN 0.725 nan 8.310 nan 0.000 0.459 134 T N 1.976 116.361 114.554 -0.282 0.000 2.746 134 T HA -0.056 4.294 4.350 0.000 0.000 0.267 134 T C 1.923 176.468 174.700 -0.259 0.000 1.039 134 T CA 1.198 63.161 62.100 -0.228 0.000 1.142 134 T CB -0.425 68.353 68.868 -0.149 0.000 0.866 134 T HN 0.200 nan 8.240 nan 0.000 0.444 135 V N 1.447 121.203 119.914 -0.264 0.000 2.358 135 V HA -0.045 4.075 4.120 0.000 0.000 0.246 135 V C 2.401 178.305 176.094 -0.316 0.000 1.047 135 V CA 1.304 63.459 62.300 -0.243 0.000 1.035 135 V CB -0.582 31.123 31.823 -0.196 0.000 0.658 135 V HN 0.456 nan 8.190 nan 0.000 0.452 136 L N 0.649 121.608 121.223 -0.440 0.000 2.465 136 L HA -0.058 4.282 4.340 0.000 0.000 0.224 136 L C 2.023 178.518 176.870 -0.624 0.000 1.145 136 L CA 1.683 56.200 54.840 -0.539 0.000 0.834 136 L CB -0.595 41.004 42.059 -0.767 0.000 0.944 136 L HN 0.597 nan 8.230 nan 0.000 0.451 137 T N -5.770 108.433 114.554 -0.586 0.000 3.129 137 T HA 0.045 4.395 4.350 0.000 0.000 0.267 137 T C 1.643 176.127 174.700 -0.361 0.000 1.018 137 T CA 0.347 62.161 62.100 -0.477 0.000 0.903 137 T CB 0.235 68.949 68.868 -0.257 0.000 1.067 137 T HN 0.253 nan 8.240 nan 0.000 0.549 138 S N 1.984 117.487 115.700 -0.327 0.000 2.419 138 S HA -0.061 4.409 4.470 0.000 0.000 0.233 138 S C 1.831 176.304 174.600 -0.211 0.000 1.016 138 S CA 0.202 58.273 58.200 -0.215 0.000 0.974 138 S CB -0.389 62.704 63.200 -0.179 0.000 0.786 138 S HN 0.284 nan 8.310 nan 0.000 0.492 139 K N 0.503 120.683 120.400 -0.367 0.000 2.439 139 K HA 0.053 4.373 4.320 0.000 0.000 0.197 139 K C 0.869 177.405 176.600 -0.107 0.000 1.041 139 K CA 0.734 56.846 56.287 -0.291 0.000 0.970 139 K CB -0.437 31.645 32.500 -0.696 0.000 0.773 139 K HN 0.587 nan 8.250 nan 0.000 0.479 140 Y N 0.469 120.745 120.300 -0.040 0.000 2.500 140 Y HA 0.122 4.672 4.550 0.000 0.000 0.270 140 Y C 0.451 176.348 175.900 -0.005 0.000 1.134 140 Y CA -0.429 57.669 58.100 -0.003 0.000 1.293 140 Y CB 0.141 38.597 38.460 -0.008 0.000 1.063 140 Y HN -0.041 nan 8.280 nan 0.000 0.534 141 R N 0.000 120.574 120.500 0.124 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.135 56.100 0.058 0.000 0.921 141 R CB 0.000 30.334 30.300 0.056 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535